2,2,4,7-tetramethyldec-5-yne-4,7-diol

C14H26O2 — CID 139726895

IUPAC2,2,4,7-tetramethyldec-5-yne-4,7-diol
SMILESCCCC(C)(O)C#CC(C)(O)CC(C)(C)C
InChIInChI=1S/C14H26O2/c1-7-8-13(5,15)9-10-14(6,16)11-12(2,3)4/h15-16H,7-8,11H2,1-6H3
InChIKeyHKIARUDXNCXEFI-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.73
Rot. Bonds3

About 2,2,4,7-tetramethyldec-5-yne-4,7-diol

2,2,4,7-tetramethyldec-5-yne-4,7-diol (PubChem CID 139726895) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2,4,7-tetramethyldec-5-yne-4,7-diol.

Molecular Properties

Compound Name2,2,4,7-tetramethyldec-5-yne-4,7-diol
PubChem CID139726895
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,2,4,7-tetramethyldec-5-yne-4,7-diol
SMILESCCCC(C)(O)C#CC(C)(O)CC(C)(C)C
InChIInChI=1S/C14H26O2/c1-7-8-13(5,15)9-10-14(6,16)11-12(2,3)4/h15-16H,7-8,11H2,1-6H3
InChIKeyHKIARUDXNCXEFI-UHFFFAOYSA-N
XLogP2.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,7,9-Tetramethyl-5-decyne-4,7-diol
CID 31362
2,4,4-Trimethyl-2-pentanol
CID 94740
4,7-Dimethyl-5-decyne-4,7-diol
CID 135969
4-Methyl-2-heptyn-4-ol
CID 557786
2,3,3,6,6,7-Hexamethyloct-4-yne-2,7-diol
CID 15438228
4-Octyne-3,6-diol, 2,2,3,6,7,7-hexamethyl-
CID 2966229
3-Tert-butyl-2,2-dimethylnon-5-in-3-ol
CID 20688053
3,8-Ditert-butyl-2,2,9,9-tetramethyldeca-4,6-diyne-3,8-diol
CID 12384081
3,6-Ditert-butyl-2,2,7,7-tetramethyloct-4-yne-3,6-diol
CID 13805842
4,7,7-Trimethyloct-5-yn-4-ol
CID 129768869
2,3,3,7-Tetramethyloct-4-yne-2,7-diol
CID 134975639
2-Methyldec-5-yn-2-ol
CID 135039864

Frequently Asked Questions

What is the IUPAC name of 2,2,4,7-tetramethyldec-5-yne-4,7-diol?
The IUPAC name of 2,2,4,7-tetramethyldec-5-yne-4,7-diol (CID 139726895) is 2,2,4,7-tetramethyldec-5-yne-4,7-diol.
What is the SMILES notation for 2,2,4,7-tetramethyldec-5-yne-4,7-diol?
The canonical SMILES for 2,2,4,7-tetramethyldec-5-yne-4,7-diol is CCCC(C)(O)C#CC(C)(O)CC(C)(C)C.
What is the InChIKey of 2,2,4,7-tetramethyldec-5-yne-4,7-diol?
The InChIKey is HKIARUDXNCXEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-8-13(5,15)9-10-14(6,16)11-12(2,3)4/h15-16H,7-8,11H2,1-6H3.
What are the key properties of 2,2,4,7-tetramethyldec-5-yne-4,7-diol?
2,2,4,7-tetramethyldec-5-yne-4,7-diol has a molecular weight of 226.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,7-tetramethyldec-5-yne-4,7-diol is sourced from PubChem (CID 139726895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).